| Cite this article as: Cheng Jun. Theoretical investigation of the mechanical properties, electronic structure and phonon transport characteristics of 2D X2UO4 (X = K, Rb, Cs) [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 026003 (in Chinese) |
| Theoretical investigation of the mechanical properties, electronic structure and phonon transport characteristics of 2D X2UO4 (X = K, Rb, Cs) |
| Hits 204 Download times 263 Received:August 01, 2023 Revised:August 09, 2023 |
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| DOI
10.19855/j.1000-0364.2025.026003 |
| Key Words
two-dimensional material, band structure, mobility, phonon, thermal conductivity. |
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| Abstract
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| Based on the first principles of density functional theory, we proposed three novel two-dimensional materials, KU2O4, RbU2O4 and CsU2O4, and further investigated their stability, elastic, electronic structure and phonon vibration characteristics. The calculation results show that the three 2D materials are wide-gap indirect semiconductors, with band-gaps of 3.90, 3.79, and 3.42 eV, respectively, and deliver electron mobilities of 71.31 − 174.23 cm2/Vs at 300 K. The phonon transport results show that all phonon dispersions have no virtual frequency, in which acoustic and low-frequency optical modes are strongly coupled, as well as low-frequencies for low-lying phonons, resulting in strong phonon-phonon anharmonic effect, low phonon group velocities and strong phonon scattering rates. As a result, they exhibit low lattice thermal conductivities of 0.16 − 0.19 W/mK at 300 K. All these properties indicate that 2D X2UO4 (X = K, Rb, Cs) have high potential applications in the field of nanoelectronics and thermoelectric devices. |
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